ACCESSION: MSBNK-UFZ-UF406601
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4066

CH$NAME: Naproxen
CH$NAME: 2-(6-Methoxynaphthalen-2-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄O₃
CH$EXACT_MASS: 230.0943
CH$SMILES: COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O
CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
CH$LINK: CAS 26159-31-9
CH$LINK: PUBCHEM CID:1302
CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1262
CH$LINK: COMPTOX DTXSID70860274

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.337 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1382
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-000i-0900000000-f6a4eddbc604048de4a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0544 C9H7+ 1 115.0542 1.62
  128.062 C10H8+ 1 128.0621 -0.54
  129.0701 C10H9+ 1 129.0699 1.45
  142.078 C11H10+ 1 142.0777 2
  143.0491 C10H7O+ 1 143.0491 -0.33
  152.0626 C12H8+ 1 152.0621 3.52
  153.0701 C12H9+ 1 153.0699 1.26
  154.0779 C12H10+ 1 154.0777 1.01
  155.0857 C12H11+ 1 155.0855 1.15
  156.0569 C11H8O+ 1 156.057 -0.4
  157.065 C11H9O+ 1 157.0648 1.21
  158.0728 C11H10O+ 1 158.0726 1.07
  169.0649 C12H9O+ 1 169.0648 0.38
  170.0728 C12H10O+ 1 170.0726 1.16
  181.0763 C12H9N2+ 1 181.076 1.35
  185.0963 C13H13O+ 1 185.0961 0.91
  189.1021 C11H13N2O+ 1 189.1022 -0.65
  201.1031 C12H13N2O+ 1 201.1022 4.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  115.0544 2512.8 3
  128.062 1377.5 1
  129.0701 4400.1 5
  142.078 5601.8 7
  143.0491 1406.6 1
  152.0626 1758.7 2
  153.0701 43806.2 58
  154.0779 58330.5 77
  155.0857 48552 64
  156.0569 5797 7
  157.065 6074 8
  158.0728 59565.3 79
  169.0649 3829.3 5
  170.0728 196058 260
  181.0763 9132.4 12
  185.0963 752842.7 999
  189.1021 7491.5 9
  201.1031 2108.3 2
//